GENERAL INFO

Title: 000219931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O7
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -839.963094883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2720 2.1969 -1.3809 2.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7136 -91.4349 -92.0895 -8.5894 -4.6464 2.5490

JOB |

Energies

Energy Value Units
SCF Done: -839.963104670 Eh
Zero-point correction 0.250491 Eh
Thermal correction to Energy 0.266870 Eh
Thermal correction to Enthalpy 0.267814 Eh
Thermal correction to Gibbs Free Energy 0.206688 Eh
Sum of electronic and zero-point Energies -839.712614 Eh
Sum of electronic and thermal Energies -839.696235 Eh
Sum of electronic and thermal Enthalpies -839.695291 Eh
Sum of electronic and thermal Free Energies -839.756416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2222 1.8948 1.8081 2.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2749 -90.4773 -93.1484 9.8405 -2.7143 -1.8134

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